Study of hydrogen adsorption by N + - and Si-decorated sumanene
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ORIGINAL RESEARCH
Study of hydrogen adsorption by N+- and Si-decorated sumanene Siham Naima Derrar 1,2 Received: 5 July 2020 / Accepted: 27 September 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract The bowl-shaped π-conjugated sumanene has been found to give an appreciable capacity in the field of hydrogen storage. In the present paper, two series of substituted sumanene have been studied at MP2/6-311++G(d,p)//b3lyp/6-31++G(d) level of theory. The substitution involved small and large atoms, namely silicon and charged nitrogen, at different positions in the sumanene molecule. The concave side of the buckybowl has been chosen to study the interaction with hydrogen. The calculated binding energies have been corrected with basis set superposition error (BSSE) and with zero-point energy (ZPE). Beside structural properties and thermochemistry, natural population analysis charges and natural bond orbital analysis have been elucidated. Results showed an influence of substitution site and atom size on binding energies, through a comparison with pristine sumanene. For one hydrogen molecule per unit cell, the gravitation storage capacity of nitrogen- and silicium-substituted sumanene has revealed 0.74 wt% and 0.71 wt%, respectively. This theoretical study attempts to give a new insight into the field of hydrogen storage by classifying the eligible candidates. Keywords Hydrogen storage . Sumanene . Binding energy . Buckybowl . Substitution
Introduction Hydrogen fuel becomes more and more a source of interest for the future of renewable energies [1–4]. Many criteria, such as its cleanness, its economy, and its eco-friendliness, make hydrogen more advantageous than fossil fuels [5, 6]. Unfortunately, these assets are not enough to consider hydrogen as one of the best constituents in the field of green energy. Actually, some aspects, like its production and storage, remain the center of more accurate and more advanced theoretical and experimental researches [7–15]. Three manners of hydrogen storage are to be cited [4]: (1) chemically bonded atomic hydrogen (absorption), (2) physically bonded molecular hydrogen (adsorption), and (3) storage of gas or liquid hydrogen without any significant physical or chemical bonding to other materials. Since hydrogen gas is extremely light, its storage, in vehicles, requires tanks with some important volumes [16–19]. To deal with this problem, * Siham Naima Derrar [email protected] 1
Laboratoire de Structure, Elaboration et Application des Matériaux Moléculaires, Mostaganem University, Mostaganem, Algeria
2
Department of Pharmacy, Faculty of Medicine, Sidi Bel Abbès University, Sidi Bel Abbès, Algeria
several compounds have been suggested for its fast adsorption/desorption. In fact, alongside with organometallic and inorganometallic complexes [20–22] and to metal hydrides [23, 24], a huge interest has been devoted to carbon-based nanomaterials [25–28]. These latter include graphene sheets, nanotubes, and buckybowl systems. The buckminsterfulleren
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